Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 3039 | 2897 | -62 | A1 | 2959 | |||
2 | A1 | 2987 | 2848 | -82 | A1 | 2930 | |||
3 | A1 | 1549 | 1477 | 4 | A1 | 1473 | |||
4 | A1 | 1484 | 1415 | -46 | A1 | 1461 | |||
5 | A1 | 1321 | 1260 | -82 | A1 | 1342 | |||
6 | A1 | 990 | 944 | -190 | A1 | 1134 | |||
7 | A1 | 841 | 802 | -216 | A1 | 1018 | |||
8 | A1 | 773 | 737 | -171 | A1 | 908 | |||
9 | A2 | 3027 | 2886 | -114 | A2 | 3000 | |||
10 | A2 | 1236 | 1179 | -104 | A2 | 1283 | |||
11 | A2 | 1096 | 1045 | -140 | A2 | 1185 | |||
12 | A2 | 856 | 816 | -170 | A2 | 986 | |||
13 | B1 | 3101 | 2957 | -50 | B1 | 3007 | |||
14 | B1 | 3027 | 2886 | -54 | B1 | 2940 | |||
15 | B1 | 1169 | 1115 | -110 | B1 | 1225 | |||
16 | B1 | 1050 | 1002 | -140 | B1 | 1142 | |||
17 | B1 | 745 | 711 | -125 | B1 | 836 | |||
18 | B1 | 76 | 73 | -17 | B1 | 90 | |||
19 | B2 | 2975 | 2836 | -130 | B2 | 2966 | |||
20 | B2 | 1517 | 1446 | -62 | B2 | 1508 | |||
21 | B2 | 1260 | 1201 | -257 | B2 | 1458 | |||
22 | B2 | 1236 | 1179 | -184 | B2 | 1363 | |||
23 | B2 | 956 | 911 | -317 | B2 | 1228 | |||
24 | B2 | 900 | 858 | -78 | B2 | 936 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.